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2-(Methylthio)Acetonitrile
CAS: 35120-10-6 | C3H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35120-10-6
Molecular Formula:
C3H5NS
Molecular Mass:
87.15 g/mol
Names and Synonyms:
2-(Methylthio)Acetonitrile
Acetonitrile, 2-(methylthio)-
Acetonitrile, (methylthio)-
2-(Methylthio)acetonitrile
(Methylthio)acetonitrile
Cyanomethyl methyl sulfide
NSC 207831
2-(Methylsulfanyl)acetonitrile
2-Methylsulfanylacetonitrile
Identifiers:
SMILES:
CSCC#N
InChI:
InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3
Key Properties
Boiling Point
74.5 °C @ Press: 20 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.15 g/mol | CAS Common Chemistry |
| 87.147 g/mol | RDKit | |
| 87.01427016 g/mol | RDKit | |
| Boiling Point | 74.5 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRIGDBVSVFSVLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Methylthio)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 0.87298 | RDKit |
| Molar Refractivity | 23.994999999999994 | RDKit |
